1-(3-bromoprop-1-ynyl)-2-methoxybenzene

C10H9BrO — CID 19973041

IUPAC1-(3-bromoprop-1-ynyl)-2-methoxybenzene
SMILESCOc1ccccc1C#CCBr
InChIInChI=1S/C10H9BrO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7H,8H2,1H3
InChIKeyCEJZICJVCGVIPF-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.44
Rot. Bonds1

About 1-(3-bromoprop-1-ynyl)-2-methoxybenzene

1-(3-bromoprop-1-ynyl)-2-methoxybenzene (PubChem CID 19973041) has the molecular formula C10H9BrO and a molecular weight of 225.08 g/mol. Its IUPAC name is 1-(3-bromoprop-1-ynyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromoprop-1-ynyl)-2-methoxybenzene
PubChem CID19973041
Molecular FormulaC10H9BrO
Molecular Weight225.08 g/mol
Exact Mass223.98
IUPAC Name1-(3-bromoprop-1-ynyl)-2-methoxybenzene
SMILESCOc1ccccc1C#CCBr
InChIInChI=1S/C10H9BrO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7H,8H2,1H3
InChIKeyCEJZICJVCGVIPF-UHFFFAOYSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3-bromoprop-1-ynyl)-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
3-(2-methoxyphenyl)-N,N-dipropylprop-2-yn-1-amine
CID 146003610
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
1-bromo-2-(3-bromoprop-1-ynyl)benzene
CID 19973052
2-(2-methoxyphenyl)ethynyl-trimethylsilane
CID 5140915
N-[3-(2-methoxyphenyl)prop-2-ynyl]propane-1-sulfonamide
CID 90553197
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
CID 70271277
4-bromo-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
CID 90553202
1-(4-bromobut-1-ynyl)-2-ethoxybenzene
CID 170465998
1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene
CID 130055802
2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine
CID 102223785

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoprop-1-ynyl)-2-methoxybenzene?
The IUPAC name of 1-(3-bromoprop-1-ynyl)-2-methoxybenzene (CID 19973041) is 1-(3-bromoprop-1-ynyl)-2-methoxybenzene.
What is the SMILES notation for 1-(3-bromoprop-1-ynyl)-2-methoxybenzene?
The canonical SMILES for 1-(3-bromoprop-1-ynyl)-2-methoxybenzene is COc1ccccc1C#CCBr.
What is the InChIKey of 1-(3-bromoprop-1-ynyl)-2-methoxybenzene?
The InChIKey is CEJZICJVCGVIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-3,5,7H,8H2,1H3.
What are the key properties of 1-(3-bromoprop-1-ynyl)-2-methoxybenzene?
1-(3-bromoprop-1-ynyl)-2-methoxybenzene has a molecular weight of 225.08 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoprop-1-ynyl)-2-methoxybenzene is sourced from PubChem (CID 19973041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).